MassBank Record: MSBNK-BAFG-CSL2311093115
ACCESSION: MSBNK-BAFG-CSL2311093115
RECORD_TITLE: 6-Methylthioguanine; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 6-Methylthioguanine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C6H7N5S
CH$EXACT_MASS: 181.0422
CH$SMILES: CSc1nc(N)nc2nc[nH]c12
CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS
1198-47-6
CH$LINK: INCHIKEY
YEGKYFQLKYGHAR-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.912 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0gir-9000000000-ed47d161f0a35be56d73
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
43.0372 1.5 117
53.019 9.2 723
53.0362 0.7 55
54.0254 3.4 267
55.0337 2.8 220
55.0459 0.5 39
55.9749 0.8 62
56.9831 0.4 31
65.0168 7.3 574
66.0248 1.6 125
67.0319 0.9 70
68.027 8 629
68.0506 0.5 39
69.9775 2.5 196
70.9858 12.7 999
71.9939 0.5 39
80.0253 4.5 353
81.0338 2.1 165
81.9771 1.6 125
82.9833 9.2 723
83.9915 0.6 47
84.9885 0.4 31
92.0247 2.2 173
95.9776 0.5 39
97.9933 2.1 165
99.002 0.7 55
107.035 1.7 133
108.0427 1.5 117
122.9874 0.4 31
125.004 0.5 39
126.0096 0.6 47
134.0466 1.1 86
//